(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C16H18BrN3O — CID 104852380

IUPAC(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H18BrN3O/c1-11-7-13(9-14(17)8-11)16(21)20-6-2-3-12(10-20)15-4-5-18-19-15/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19)
InChIKeyRNWSTUXRYCYHOK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.50
Rot. Bonds2

About (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 104852380) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID104852380
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(Br)cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H18BrN3O/c1-11-7-13(9-14(17)8-11)16(21)20-6-2-3-12(10-20)15-4-5-18-19-15/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19)
InChIKeyRNWSTUXRYCYHOK-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 80983810
(3-amino-4-bromophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 61110136
(4-bromo-1H-pyrrol-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 54878215
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605887
(4-methylthiadiazol-5-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 70769853
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95845547
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
(1-tert-butylpyrazol-4-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 100669470

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 104852380) is (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1cc(Br)cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is RNWSTUXRYCYHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-7-13(9-14(17)8-11)16(21)20-6-2-3-12(10-20)15-4-5-18-19-15/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19).
What are the key properties of (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 348.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 104852380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).